N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C49H43F4N9S3 — CID 143328844

IUPACN-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCNc1ccc(-c2nc(-c3csc(Nc4cnccc4-c4cc(Cn5ccc6cc(Nc7nc(-c8cccnc8)cs7)ccc65)ccc4F)n3)cs2)cc1C(F)(F)F
InChIInChI=1S/C49H43F4N9S3/c1-2-3-4-5-6-7-19-56-40-14-11-33(24-38(40)49(51,52)53)46-58-43(29-63-46)44-30-65-48(61-44)59-41-26-55-20-16-36(41)37-22-31(10-13-39(37)50)27-62-21-17-32-23-35(12-15-45(32)62)57-47-60-42(28-64-47)34-9-8-18-54-25-34/h8-18,20-26,28-30,56H,2-7,19,27H2,1H3,(H,57,60)(H,59,61)
InChIKeyBNKGWBFGONDBSI-UHFFFAOYSA-N
MW930.14 g/mol
LogP14.93
Rot. Bonds18

About N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 143328844) has the molecular formula C49H43F4N9S3 and a molecular weight of 930.14 g/mol. Its IUPAC name is N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID143328844
Molecular FormulaC49H43F4N9S3
Molecular Weight930.14 g/mol
Exact Mass929.27
IUPAC NameN-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCNc1ccc(-c2nc(-c3csc(Nc4cnccc4-c4cc(Cn5ccc6cc(Nc7nc(-c8cccnc8)cs7)ccc65)ccc4F)n3)cs2)cc1C(F)(F)F
InChIInChI=1S/C49H43F4N9S3/c1-2-3-4-5-6-7-19-56-40-14-11-33(24-38(40)49(51,52)53)46-58-43(29-63-46)44-30-65-48(61-44)59-41-26-55-20-16-36(41)37-22-31(10-13-39(37)50)27-62-21-17-32-23-35(12-15-45(32)62)57-47-60-42(28-64-47)34-9-8-18-54-25-34/h8-18,20-26,28-30,56H,2-7,19,27H2,1H3,(H,57,60)(H,59,61)
InChIKeyBNKGWBFGONDBSI-UHFFFAOYSA-N
XLogP14.93
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.14
LogP ≤ 514.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 143328844) is N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCCCCCCCNc1ccc(-c2nc(-c3csc(Nc4cnccc4-c4cc(Cn5ccc6cc(Nc7nc(-c8cccnc8)cs7)ccc65)ccc4F)n3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is BNKGWBFGONDBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43F4N9S3/c1-2-3-4-5-6-7-19-56-40-14-11-33(24-38(40)49(51,52)53)46-58-43(29-63-46)44-30-65-48(61-44)59-41-26-55-20-16-36(41)37-22-31(10-13-39(37)50)27-62-21-17-32-23-35(12-15-45(32)62)57-47-60-42(28-64-47)34-9-8-18-54-25-34/h8-18,20-26,28-30,56H,2-7,19,27H2,1H3,(H,57,60)(H,59,61).
What are the key properties of N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 930.14 g/mol, XLogP of 14.93, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-fluoro-3-[3-[[4-[2-[4-(octylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]amino]-4-pyridinyl]phenyl]methyl]indol-5-yl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 143328844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).